octhilinone_CONF198_gas

Title:	octhilinone_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380406
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF198_gas
S	-1.412645	0.587236	1.182202
O	-1.878657	0.122418	-2.521970
N	-1.778402	-0.212273	-0.262992
C	1.345570	-1.245204	-0.183894
C	0.377259	-2.347876	0.235394
C	2.502877	-1.077160	0.791225
C	-0.845075	-2.498145	-0.673845
C	3.507026	-0.001864	0.381346
C	-2.044847	-1.637298	-0.294104
C	2.947348	1.417927	0.302381
C	2.401760	1.937294	1.625871
C	-1.666713	0.553835	-1.408851
C	-1.261180	1.901202	-1.008191
C	-1.096618	2.036138	0.314868
H	0.816158	-0.296867	-0.289452
H	1.736865	-1.476910	-1.180400
H	0.055805	-2.182452	1.270330
H	0.925044	-3.294136	0.252310
H	3.031939	-2.030579	0.887655
H	2.106543	-0.860207	1.788357
H	-1.195389	-3.533622	-0.654451
H	-0.571860	-2.292306	-1.711074
H	3.933443	-0.268661	-0.590516
H	4.342632	-0.010725	1.088381
H	-2.422050	-1.929315	0.688579
H	-2.856630	-1.799155	-1.004424
H	3.743520	2.083382	-0.041298
H	2.166437	1.475099	-0.460510
H	3.155233	1.883326	2.414156
H	2.091754	2.979833	1.541697
H	1.535490	1.364477	1.960039
H	-1.115888	2.687960	-1.731752
H	-0.801705	2.921677	0.857065

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N3	1.691620
S1	C14	1.717981
O2	C12	1.212466
N3	C12	1.382891
N3	C9	1.450054
C4	H15	1.091221
C4	C6	1.522647
C4	H16	1.095365
C4	C5	1.526209
C5	H17	1.096262
C5	C7	1.530816
C5	H18	1.093509
C6	C8	1.527278
C6	H19	1.094629
C6	H20	1.094724
C7	C9	1.524701
C7	H22	1.092181
C7	H21	1.093302
C8	C10	1.528163
C8	H23	1.094316
C8	H24	1.094630
C9	H25	1.092347
C9	H26	1.090754
C10	H27	1.093085
C10	H28	1.093203
C10	C11	1.522838
C11	H30	1.090906
C11	H29	1.091800
C11	H31	1.090968
C12	C13	1.463005
C13	C14	1.340065
C13	H32	1.078721
C14	H33	1.079412

Total SCF energy

	Value	Units
Total Energy	-958.84214241	Eh
Nuclear Repulsion	1079.11810806	Eh
Electronic Energy	-2037.96025047	Eh
One Electron Energy	-3452.42562671	Eh
Two Electron Energy	1414.46537625	Eh
Potential Energy	-1914.37604786	Eh
Kinetic Energy	955.53390545	Eh
Virial Ratio	2.00346219
Dispersion correction	-0.016783784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.84800	-19.50248	0.34551
y	-4.45039	4.59610	0.14571
z	4.69893	-3.43245	1.26647
μ [Debye]			3.35726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84214241	Eh
Final Single Point Energy	-958.85892619
Nuclear Repulsion	1079.11810806	Eh
Dispersion correction	-0.016783784	Eh

Report data

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